potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene

C8H5BrKN3O7 — CID 75538913

IUPACpotassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene
SMILESCOc1c(Br)cc([C-]([N+](=O)[O-])[N+](=O)[O-])cc1[N+](=O)[O-].[K+]
InChIInChI=1S/C8H5BrN3O7.K/c1-19-7-5(9)2-4(3-6(7)10(13)14)8(11(15)16)12(17)18;/h2-3H,1H3;/q-1;+1
InChIKeyPUVSYFCQBCAZMR-UHFFFAOYSA-N
MW374.14 g/mol
LogP-1.24
Rot. Bonds5

About potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene

potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene (PubChem CID 75538913) has the molecular formula C8H5BrKN3O7 and a molecular weight of 374.14 g/mol. Its IUPAC name is potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene.

Molecular Properties

Compound Namepotassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene
PubChem CID75538913
Molecular FormulaC8H5BrKN3O7
Molecular Weight374.14 g/mol
Exact Mass372.89
IUPAC Namepotassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene
SMILESCOc1c(Br)cc([C-]([N+](=O)[O-])[N+](=O)[O-])cc1[N+](=O)[O-].[K+]
InChIInChI=1S/C8H5BrN3O7.K/c1-19-7-5(9)2-4(3-6(7)10(13)14)8(11(15)16)12(17)18;/h2-3H,1H3;/q-1;+1
InChIKeyPUVSYFCQBCAZMR-UHFFFAOYSA-N
XLogP-1.24
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.14
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene?
The IUPAC name of potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene (CID 75538913) is potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene.
What is the SMILES notation for potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene?
The canonical SMILES for potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene is COc1c(Br)cc([C-]([N+](=O)[O-])[N+](=O)[O-])cc1[N+](=O)[O-].[K+].
What is the InChIKey of potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene?
The InChIKey is PUVSYFCQBCAZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN3O7.K/c1-19-7-5(9)2-4(3-6(7)10(13)14)8(11(15)16)12(17)18;/h2-3H,1H3;/q-1;+1.
What are the key properties of potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene?
potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene has a molecular weight of 374.14 g/mol, XLogP of -1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene is sourced from PubChem (CID 75538913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).